About cis-(1S,2S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[(6-chloro-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentane-1,2-diol;cis-(1S,2S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(1,1-difluoroethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol;cis-(1S,2S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[(6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentane-1,2-diol;cis-(1S,2S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol
cis-(1S,2S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[(6-chloro-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentane-1,2-diol;cis-(1S,2S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(1,1-difluoroethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol;cis-(1S,2S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[(6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentane-1,2-diol;cis-(1S,2S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol (PubChem CID 158269499) has the molecular formula C88H93ClF10N16O12
and a molecular weight of 1792.24 g/mol. Its IUPAC name is cis-(1S,2S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[(6-chloro-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentane-1,2-diol;cis-(1S,2S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(1,1-difluoroethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol;cis-(1S,2S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[(6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentane-1,2-diol;cis-(1S,2S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol.
Frequently Asked Questions
What is the IUPAC name of cis-(1S,2S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[(6-chloro-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentane-1,2-diol;cis-(1S,2S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(1,1-difluoroethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol;cis-(1S,2S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[(6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentane-1,2-diol;cis-(1S,2S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol?
The IUPAC name of cis-(1S,2S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[(6-chloro-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentane-1,2-diol;cis-(1S,2S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(1,1-difluoroethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol;cis-(1S,2S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[(6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentane-1,2-diol;cis-(1S,2S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol (CID 158269499) is cis-(1S,2S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[(6-chloro-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentane-1,2-diol;cis-(1S,2S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(1,1-difluoroethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol;cis-(1S,2S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[(6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentane-1,2-diol;cis-(1S,2S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol.
What is the SMILES notation for cis-(1S,2S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[(6-chloro-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentane-1,2-diol;cis-(1S,2S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(1,1-difluoroethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol;cis-(1S,2S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[(6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentane-1,2-diol;cis-(1S,2S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol?
The canonical SMILES for cis-(1S,2S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[(6-chloro-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentane-1,2-diol;cis-(1S,2S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(1,1-difluoroethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol;cis-(1S,2S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[(6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentane-1,2-diol;cis-(1S,2S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol is CC(F)(F)c1cc2c(c(OC3CC(n4cc(F)c5c(N)ccnc54)[C@H](O)[C@@H]3O)c1)CNCC2.Cc1cc2c(c(OC3CC(n4cc(F)c5c(N)ccnc54)[C@H](O)[C@@H]3O)c1)CNCC2.Nc1ccnc2c1c(F)cn2C1CC(Oc2cc(C(F)(F)F)cc3c2CNCC3)[C@@H](O)[C@H]1O.Nc1ccnc2c1c(F)cn2C1CC(Oc2cc(Cl)c(F)c3c2CNCC3)[C@@H](O)[C@H]1O.
What is the InChIKey of cis-(1S,2S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[(6-chloro-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentane-1,2-diol;cis-(1S,2S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(1,1-difluoroethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol;cis-(1S,2S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[(6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentane-1,2-diol;cis-(1S,2S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol?
The InChIKey is GIVTXOMCLCCXPS-PVADUPEKSA-N. The full InChI is InChI=1S/C23H25F3N4O3.C22H22F4N4O3.C22H25FN4O3.C21H21ClF2N4O3/c1-23(25,26)12-6-11-2-4-28-9-13(11)17(7-12)33-18-8-16(20(31)21(18)32)30-10-14(24)19-15(27)3-5-29-22(19)30;23-13-9-30(21-18(13)14(27)2-4-29-21)15-7-17(20(32)19(15)31)33-16-6-11(22(24,25)26)5-10-1-3-28-8-12(10)16;1-11-6-12-2-4-25-9-13(12)17(7-11)30-18-8-16(20(28)21(18)29)27-10-14(23)19-15(24)3-5-26-22(19)27;22-11-5-15(10-7-26-3-1-9(10)18(11)24)31-16-6-14(19(29)20(16)30)28-8-12(23)17-13(25)2-4-27-21(17)28/h3,5-7,10,16,18,20-21,28,31-32H,2,4,8-9H2,1H3,(H2,27,29);2,4-6,9,15,17,19-20,28,31-32H,1,3,7-8H2,(H2,27,29);3,5-7,10,16,18,20-21,25,28-29H,2,4,8-9H2,1H3,(H2,24,26);2,4-5,8,14,16,19-20,26,29-30H,1,3,6-7H2,(H2,25,27)/t16?,18?,20-,21+;15?,17?,19-,20+;16?,18?,20-,21+;14?,16?,19-,20+/m0000/s1.
What are the key properties of cis-(1S,2S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[(6-chloro-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentane-1,2-diol;cis-(1S,2S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(1,1-difluoroethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol;cis-(1S,2S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[(6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentane-1,2-diol;cis-(1S,2S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol?
cis-(1S,2S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[(6-chloro-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentane-1,2-diol;cis-(1S,2S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(1,1-difluoroethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol;cis-(1S,2S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[(6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentane-1,2-diol;cis-(1S,2S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol has a molecular weight of 1792.24 g/mol, XLogP of 9.30, 13 rotatable bonds, 16 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[(6-chloro-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentane-1,2-diol;cis-(1S,2S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(1,1-difluoroethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol;cis-(1S,2S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[(6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentane-1,2-diol;cis-(1S,2S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol is sourced from PubChem (CID 158269499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).